5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]manganio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one

• ChemBase ID: 141729
• Molecular Formular: C33H57MnO6
• Molecular Mass: 604.740129
• Monoisotopic Mass: 604.35355964
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Mn](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Mn](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C
• InChI: InChI=1S/3C11H20O2.Mn/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
• InChIKey: ORZPLLPBZHORSD-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]manganio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• IUPAC Traditional name: 5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]manganio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
• Synonyms: (Mn(TMHD)3); Tris(dipivaloylmethanato)manganese; Mn(TMHD)3; Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)manganese(III); 三(2,2,6,6-四甲基-3,5-庚烯酸)锰

Database IDs

• CAS Number: 14324-99-3
• MDL Number: MFCD00269825
• PubChem SID: 162235963
• PubChem CID: 71310690

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.0047
• LogD (pH = 7.4): 10.0047
• Log P: 10.0047
• Molar Refractivity: 163.563 cm^3
• Polarizability: 66.36511 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160-170 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Mn(C11H19O2)3

DETAILS

Sigma Aldrich - 700223

Packaging
1 g in glass bottle
Application
Catalyst for:
• Intramolecular Diels-Alder reactions1
• Single electron donor for excess electron transfer studies in DNA2
• Enantioselective synthesis3
• Borylation reactions4
• Hydrohydrazination and hydroazidation5
• Oxidative carbonylation of phenol6